CONFLIST H3M        H3MBK H3M0W H3M+W H3M0H H3M+H 

NATOM    H3MBK      0
NATOM    H3M0W      64
NATOM    H3M+W      64
NATOM    H3M0H      52
NATOM    H3M+H      63

IATOM    H3M0W FE   0
IATOM    H3M0W  CHA 1
IATOM    H3M0W  CHB 2
IATOM    H3M0W  CHC 3
IATOM    H3M0W  CHD 4
IATOM    H3M0W  N A 5
IATOM    H3M0W  C1A 6
IATOM    H3M0W  C2A 7
IATOM    H3M0W  C3A 8
IATOM    H3M0W  C4A 9
IATOM    H3M0W  CMA 10
IATOM    H3M0W  OMA 11
IATOM    H3M0W  N B 12
IATOM    H3M0W  C1B 13
IATOM    H3M0W  C2B 14
IATOM    H3M0W  C3B 15
IATOM    H3M0W  C4B 16
IATOM    H3M0W  CMB 17
IATOM    H3M0W  N C 18
IATOM    H3M0W  C1C 19
IATOM    H3M0W  C2C 20
IATOM    H3M0W  C3C 21
IATOM    H3M0W  C4C 22
IATOM    H3M0W  CMC 23
IATOM    H3M0W  CAC 24
IATOM    H3M0W  CBC 25
IATOM    H3M0W  N D 26
IATOM    H3M0W  C1D 27
IATOM    H3M0W  C2D 28
IATOM    H3M0W  C3D 29
IATOM    H3M0W  C4D 30
IATOM    H3M0W  CMD 31
IATOM    H3M0W  HHA 32
IATOM    H3M0W  HHB 33
IATOM    H3M0W  HHC 34
IATOM    H3M0W  HHD 35
IATOM    H3M0W  HMA 36
IATOM    H3M0W 1HMB 37
IATOM    H3M0W 2HMB 38
IATOM    H3M0W 3HMB 39
IATOM    H3M0W 1HMC 40
IATOM    H3M0W 2HMC 41
IATOM    H3M0W 3HMC 42
IATOM    H3M0W  HAC 43
IATOM    H3M0W 1HBC 44
IATOM    H3M0W 2HBC 45
IATOM    H3M0W 3HBC 46
IATOM    H3M0W 1HMD 47
IATOM    H3M0W 2HMD 48
IATOM    H3M0W 3HMD 49
IATOM    H3M0W  CB  50
IATOM    H3M0W 1HB  51
IATOM    H3M0W 2HB  52
IATOM    H3M0W  CG  53
IATOM    H3M0W 1HG  54
IATOM    H3M0W 2HG  55
IATOM    H3M0W  SD  56
IATOM    H3M0W  CE  57
IATOM    H3M0W 1HE  58
IATOM    H3M0W 2HE  59
IATOM    H3M0W 3HE  60
IATOM    H3M0W  O   61
IATOM    H3M0W 1H   62
IATOM    H3M0W 2H   63
IATOM    H3M+W FE   0
IATOM    H3M+W  CHA 1
IATOM    H3M+W  CHB 2
IATOM    H3M+W  CHC 3
IATOM    H3M+W  CHD 4
IATOM    H3M+W  N A 5
IATOM    H3M+W  C1A 6
IATOM    H3M+W  C2A 7
IATOM    H3M+W  C3A 8
IATOM    H3M+W  C4A 9
IATOM    H3M+W  CMA 10
IATOM    H3M+W  OMA 11
IATOM    H3M+W  N B 12
IATOM    H3M+W  C1B 13
IATOM    H3M+W  C2B 14
IATOM    H3M+W  C3B 15
IATOM    H3M+W  C4B 16
IATOM    H3M+W  CMB 17
IATOM    H3M+W  N C 18
IATOM    H3M+W  C1C 19
IATOM    H3M+W  C2C 20
IATOM    H3M+W  C3C 21
IATOM    H3M+W  C4C 22
IATOM    H3M+W  CMC 23
IATOM    H3M+W  CAC 24
IATOM    H3M+W  CBC 25
IATOM    H3M+W  N D 26
IATOM    H3M+W  C1D 27
IATOM    H3M+W  C2D 28
IATOM    H3M+W  C3D 29
IATOM    H3M+W  C4D 30
IATOM    H3M+W  CMD 31
IATOM    H3M+W  HHA 32
IATOM    H3M+W  HHB 33
IATOM    H3M+W  HHC 34
IATOM    H3M+W  HHD 35
IATOM    H3M+W  HMA 36
IATOM    H3M+W 1HMB 37
IATOM    H3M+W 2HMB 38
IATOM    H3M+W 3HMB 39
IATOM    H3M+W 1HMC 40
IATOM    H3M+W 2HMC 41
IATOM    H3M+W 3HMC 42
IATOM    H3M+W  HAC 43
IATOM    H3M+W 1HBC 44
IATOM    H3M+W 2HBC 45
IATOM    H3M+W 3HBC 46
IATOM    H3M+W 1HMD 47
IATOM    H3M+W 2HMD 48
IATOM    H3M+W 3HMD 49
IATOM    H3M+W  CB  50
IATOM    H3M+W 1HB  51
IATOM    H3M+W 2HB  52
IATOM    H3M+W  CG  53
IATOM    H3M+W 1HG  54
IATOM    H3M+W 2HG  55
IATOM    H3M+W  SD  56
IATOM    H3M+W  CE  57
IATOM    H3M+W 1HE  58
IATOM    H3M+W 2HE  59
IATOM    H3M+W 3HE  60
IATOM    H3M+W  O   61
IATOM    H3M+W 1H   62
IATOM    H3M+W 2H   63
IATOM    H3M0H FE   0
IATOM    H3M0H  CHA 1
IATOM    H3M0H  CHB 2
IATOM    H3M0H  CHC 3
IATOM    H3M0H  CHD 4
IATOM    H3M0H  N A 5
IATOM    H3M0H  C1A 6
IATOM    H3M0H  C2A 7
IATOM    H3M0H  C3A 8
IATOM    H3M0H  C4A 9
IATOM    H3M0H  CMA 10
IATOM    H3M0H  OMA 11
IATOM    H3M0H  N B 12
IATOM    H3M0H  C1B 13
IATOM    H3M0H  C2B 14
IATOM    H3M0H  C3B 15
IATOM    H3M0H  C4B 16
IATOM    H3M0H  CMB 17
IATOM    H3M0H  N C 18
IATOM    H3M0H  C1C 19
IATOM    H3M0H  C2C 20
IATOM    H3M0H  C3C 21
IATOM    H3M0H  C4C 22
IATOM    H3M0H  CMC 23
IATOM    H3M0H  CAC 24
IATOM    H3M0H  CBC 25
IATOM    H3M0H  N D 26
IATOM    H3M0H  C1D 27
IATOM    H3M0H  C2D 28
IATOM    H3M0H  C3D 29
IATOM    H3M0H  C4D 30
IATOM    H3M0H  CMD 31
IATOM    H3M0H  HHA 32
IATOM    H3M0H  HHB 33
IATOM    H3M0H  HHC 34
IATOM    H3M0H  HHD 35
IATOM    H3M0H  HMA 36
IATOM    H3M0H 1HMB 37
IATOM    H3M0H 2HMB 38
IATOM    H3M0H 3HMB 39
IATOM    H3M0H 1HMC 40
IATOM    H3M0H 2HMC 41
IATOM    H3M0H 3HMC 42
IATOM    H3M0H  HAC 43
IATOM    H3M0H 1HBC 44
IATOM    H3M0H 2HBC 45
IATOM    H3M0H 3HBC 46
IATOM    H3M0H 1HMD 47
IATOM    H3M0H 2HMD 48
IATOM    H3M0H 3HMD 49
IATOM    H3M0H  O   50
IATOM    H3M0H  H   51
IATOM    H3M+H FE   0
IATOM    H3M+H  CHA 1
IATOM    H3M+H  CHB 2
IATOM    H3M+H  CHC 3
IATOM    H3M+H  CHD 4
IATOM    H3M+H  N A 5
IATOM    H3M+H  C1A 6
IATOM    H3M+H  C2A 7
IATOM    H3M+H  C3A 8
IATOM    H3M+H  C4A 9
IATOM    H3M+H  CMA 10
IATOM    H3M+H  OMA 11
IATOM    H3M+H  N B 12
IATOM    H3M+H  C1B 13
IATOM    H3M+H  C2B 14
IATOM    H3M+H  C3B 15
IATOM    H3M+H  C4B 16
IATOM    H3M+H  CMB 17
IATOM    H3M+H  N C 18
IATOM    H3M+H  C1C 19
IATOM    H3M+H  C2C 20
IATOM    H3M+H  C3C 21
IATOM    H3M+H  C4C 22
IATOM    H3M+H  CMC 23
IATOM    H3M+H  CAC 24
IATOM    H3M+H  CBC 25
IATOM    H3M+H  N D 26
IATOM    H3M+H  C1D 27
IATOM    H3M+H  C2D 28
IATOM    H3M+H  C3D 29
IATOM    H3M+H  C4D 30
IATOM    H3M+H  CMD 31
IATOM    H3M+H  HHA 32
IATOM    H3M+H  HHB 33
IATOM    H3M+H  HHC 34
IATOM    H3M+H  HHD 35
IATOM    H3M+H  HMA 36
IATOM    H3M+H 1HMB 37
IATOM    H3M+H 2HMB 38
IATOM    H3M+H 3HMB 39
IATOM    H3M+H 1HMC 40
IATOM    H3M+H 2HMC 41
IATOM    H3M+H 3HMC 42
IATOM    H3M+H  HAC 43
IATOM    H3M+H 1HBC 44
IATOM    H3M+H 2HBC 45
IATOM    H3M+H 3HBC 46
IATOM    H3M+H 1HMD 47
IATOM    H3M+H 2HMD 48
IATOM    H3M+H 3HMD 49
IATOM    H3M+H  CB  50
IATOM    H3M+H 1HB  51
IATOM    H3M+H 2HB  52
IATOM    H3M+H  CG  53
IATOM    H3M+H 1HG  54
IATOM    H3M+H 2HG  55
IATOM    H3M+H  SD  56
IATOM    H3M+H  CE  57
IATOM    H3M+H 1HE  58
IATOM    H3M+H 2HE  59
IATOM    H3M+H 3HE  60
IATOM    H3M+H  O   61
IATOM    H3M+H  H   62

ATOMNAME H3M0W    0 FE  
ATOMNAME H3M0W    1  CHA
ATOMNAME H3M0W    2  CHB
ATOMNAME H3M0W    3  CHC
ATOMNAME H3M0W    4  CHD
ATOMNAME H3M0W    5  N A
ATOMNAME H3M0W    6  C1A
ATOMNAME H3M0W    7  C2A
ATOMNAME H3M0W    8  C3A
ATOMNAME H3M0W    9  C4A
ATOMNAME H3M0W   10  CMA
ATOMNAME H3M0W   11  OMA
ATOMNAME H3M0W   12  N B
ATOMNAME H3M0W   13  C1B
ATOMNAME H3M0W   14  C2B
ATOMNAME H3M0W   15  C3B
ATOMNAME H3M0W   16  C4B
ATOMNAME H3M0W   17  CMB
ATOMNAME H3M0W   18  N C
ATOMNAME H3M0W   19  C1C
ATOMNAME H3M0W   20  C2C
ATOMNAME H3M0W   21  C3C
ATOMNAME H3M0W   22  C4C
ATOMNAME H3M0W   23  CMC
ATOMNAME H3M0W   24  CAC
ATOMNAME H3M0W   25  CBC
ATOMNAME H3M0W   26  N D
ATOMNAME H3M0W   27  C1D
ATOMNAME H3M0W   28  C2D
ATOMNAME H3M0W   29  C3D
ATOMNAME H3M0W   30  C4D
ATOMNAME H3M0W   31  CMD
ATOMNAME H3M0W   32  HHA
ATOMNAME H3M0W   33  HHB
ATOMNAME H3M0W   34  HHC
ATOMNAME H3M0W   35  HHD
ATOMNAME H3M0W   36  HMA
ATOMNAME H3M0W   37 1HMB
ATOMNAME H3M0W   38 2HMB
ATOMNAME H3M0W   39 3HMB
ATOMNAME H3M0W   40 1HMC
ATOMNAME H3M0W   41 2HMC
ATOMNAME H3M0W   42 3HMC
ATOMNAME H3M0W   43  HAC
ATOMNAME H3M0W   44 1HBC
ATOMNAME H3M0W   45 2HBC
ATOMNAME H3M0W   46 3HBC
ATOMNAME H3M0W   47 1HMD
ATOMNAME H3M0W   48 2HMD
ATOMNAME H3M0W   49 3HMD
ATOMNAME H3M0W   50  CB 
ATOMNAME H3M0W   51 1HB 
ATOMNAME H3M0W   52 2HB 
ATOMNAME H3M0W   53  CG 
ATOMNAME H3M0W   54 1HG 
ATOMNAME H3M0W   55 2HG 
ATOMNAME H3M0W   56  SD 
ATOMNAME H3M0W   57  CE 
ATOMNAME H3M0W   58 1HE 
ATOMNAME H3M0W   59 2HE 
ATOMNAME H3M0W   60 3HE 
ATOMNAME H3M0W   61  O  
ATOMNAME H3M0W   62 1H  
ATOMNAME H3M0W   63 2H  
ATOMNAME H3M+W    0 FE  
ATOMNAME H3M+W    1  CHA
ATOMNAME H3M+W    2  CHB
ATOMNAME H3M+W    3  CHC
ATOMNAME H3M+W    4  CHD
ATOMNAME H3M+W    5  N A
ATOMNAME H3M+W    6  C1A
ATOMNAME H3M+W    7  C2A
ATOMNAME H3M+W    8  C3A
ATOMNAME H3M+W    9  C4A
ATOMNAME H3M+W   10  CMA
ATOMNAME H3M+W   11  OMA
ATOMNAME H3M+W   12  N B
ATOMNAME H3M+W   13  C1B
ATOMNAME H3M+W   14  C2B
ATOMNAME H3M+W   15  C3B
ATOMNAME H3M+W   16  C4B
ATOMNAME H3M+W   17  CMB
ATOMNAME H3M+W   18  N C
ATOMNAME H3M+W   19  C1C
ATOMNAME H3M+W   20  C2C
ATOMNAME H3M+W   21  C3C
ATOMNAME H3M+W   22  C4C
ATOMNAME H3M+W   23  CMC
ATOMNAME H3M+W   24  CAC
ATOMNAME H3M+W   25  CBC
ATOMNAME H3M+W   26  N D
ATOMNAME H3M+W   27  C1D
ATOMNAME H3M+W   28  C2D
ATOMNAME H3M+W   29  C3D
ATOMNAME H3M+W   30  C4D
ATOMNAME H3M+W   31  CMD
ATOMNAME H3M+W   32  HHA
ATOMNAME H3M+W   33  HHB
ATOMNAME H3M+W   34  HHC
ATOMNAME H3M+W   35  HHD
ATOMNAME H3M+W   36  HMA
ATOMNAME H3M+W   37 1HMB
ATOMNAME H3M+W   38 2HMB
ATOMNAME H3M+W   39 3HMB
ATOMNAME H3M+W   40 1HMC
ATOMNAME H3M+W   41 2HMC
ATOMNAME H3M+W   42 3HMC
ATOMNAME H3M+W   43  HAC
ATOMNAME H3M+W   44 1HBC
ATOMNAME H3M+W   45 2HBC
ATOMNAME H3M+W   46 3HBC
ATOMNAME H3M+W   47 1HMD
ATOMNAME H3M+W   48 2HMD
ATOMNAME H3M+W   49 3HMD
ATOMNAME H3M+W   50  CB 
ATOMNAME H3M+W   51 1HB 
ATOMNAME H3M+W   52 2HB 
ATOMNAME H3M+W   53  CG 
ATOMNAME H3M+W   54 1HG 
ATOMNAME H3M+W   55 2HG 
ATOMNAME H3M+W   56  SD 
ATOMNAME H3M+W   57  CE 
ATOMNAME H3M+W   58 1HE 
ATOMNAME H3M+W   59 2HE 
ATOMNAME H3M+W   60 3HE 
ATOMNAME H3M+W   61  O  
ATOMNAME H3M+W   62 1H  
ATOMNAME H3M+W   63 2H  
ATOMNAME H3M0H    0 FE  
ATOMNAME H3M0H    1  CHA
ATOMNAME H3M0H    2  CHB
ATOMNAME H3M0H    3  CHC
ATOMNAME H3M0H    4  CHD
ATOMNAME H3M0H    5  N A
ATOMNAME H3M0H    6  C1A
ATOMNAME H3M0H    7  C2A
ATOMNAME H3M0H    8  C3A
ATOMNAME H3M0H    9  C4A
ATOMNAME H3M0H   10  CMA
ATOMNAME H3M0H   11  OMA
ATOMNAME H3M0H   12  N B
ATOMNAME H3M0H   13  C1B
ATOMNAME H3M0H   14  C2B
ATOMNAME H3M0H   15  C3B
ATOMNAME H3M0H   16  C4B
ATOMNAME H3M0H   17  CMB
ATOMNAME H3M0H   18  N C
ATOMNAME H3M0H   19  C1C
ATOMNAME H3M0H   20  C2C
ATOMNAME H3M0H   21  C3C
ATOMNAME H3M0H   22  C4C
ATOMNAME H3M0H   23  CMC
ATOMNAME H3M0H   24  CAC
ATOMNAME H3M0H   25  CBC
ATOMNAME H3M0H   26  N D
ATOMNAME H3M0H   27  C1D
ATOMNAME H3M0H   28  C2D
ATOMNAME H3M0H   29  C3D
ATOMNAME H3M0H   30  C4D
ATOMNAME H3M0H   31  CMD
ATOMNAME H3M0H   32  HHA
ATOMNAME H3M0H   33  HHB
ATOMNAME H3M0H   34  HHC
ATOMNAME H3M0H   35  HHD
ATOMNAME H3M0H   36  HMA
ATOMNAME H3M0H   37 1HMB
ATOMNAME H3M0H   38 2HMB
ATOMNAME H3M0H   39 3HMB
ATOMNAME H3M0H   40 1HMC
ATOMNAME H3M0H   41 2HMC
ATOMNAME H3M0H   42 3HMC
ATOMNAME H3M0H   43  HAC
ATOMNAME H3M0H   44 1HBC
ATOMNAME H3M0H   45 2HBC
ATOMNAME H3M0H   46 3HBC
ATOMNAME H3M0H   47 1HMD
ATOMNAME H3M0H   48 2HMD
ATOMNAME H3M0H   49 3HMD
ATOMNAME H3M0H   50  O  
ATOMNAME H3M0H   51  H  
ATOMNAME H3M+H    0 FE  
ATOMNAME H3M+H    1  CHA
ATOMNAME H3M+H    2  CHB
ATOMNAME H3M+H    3  CHC
ATOMNAME H3M+H    4  CHD
ATOMNAME H3M+H    5  N A
ATOMNAME H3M+H    6  C1A
ATOMNAME H3M+H    7  C2A
ATOMNAME H3M+H    8  C3A
ATOMNAME H3M+H    9  C4A
ATOMNAME H3M+H   10  CMA
ATOMNAME H3M+H   11  OMA
ATOMNAME H3M+H   12  N B
ATOMNAME H3M+H   13  C1B
ATOMNAME H3M+H   14  C2B
ATOMNAME H3M+H   15  C3B
ATOMNAME H3M+H   16  C4B
ATOMNAME H3M+H   17  CMB
ATOMNAME H3M+H   18  N C
ATOMNAME H3M+H   19  C1C
ATOMNAME H3M+H   20  C2C
ATOMNAME H3M+H   21  C3C
ATOMNAME H3M+H   22  C4C
ATOMNAME H3M+H   23  CMC
ATOMNAME H3M+H   24  CAC
ATOMNAME H3M+H   25  CBC
ATOMNAME H3M+H   26  N D
ATOMNAME H3M+H   27  C1D
ATOMNAME H3M+H   28  C2D
ATOMNAME H3M+H   29  C3D
ATOMNAME H3M+H   30  C4D
ATOMNAME H3M+H   31  CMD
ATOMNAME H3M+H   32  HHA
ATOMNAME H3M+H   33  HHB
ATOMNAME H3M+H   34  HHC
ATOMNAME H3M+H   35  HHD
ATOMNAME H3M+H   36  HMA
ATOMNAME H3M+H   37 1HMB
ATOMNAME H3M+H   38 2HMB
ATOMNAME H3M+H   39 3HMB
ATOMNAME H3M+H   40 1HMC
ATOMNAME H3M+H   41 2HMC
ATOMNAME H3M+H   42 3HMC
ATOMNAME H3M+H   43  HAC
ATOMNAME H3M+H   44 1HBC
ATOMNAME H3M+H   45 2HBC
ATOMNAME H3M+H   46 3HBC
ATOMNAME H3M+H   47 1HMD
ATOMNAME H3M+H   48 2HMD
ATOMNAME H3M+H   49 3HMD
ATOMNAME H3M+H   50  CB 
ATOMNAME H3M+H   51 1HB 
ATOMNAME H3M+H   52 2HB 
ATOMNAME H3M+H   53  CG 
ATOMNAME H3M+H   54 1HG 
ATOMNAME H3M+H   55 2HG 
ATOMNAME H3M+H   56  SD 
ATOMNAME H3M+H   57  CE 
ATOMNAME H3M+H   58 1HE 
ATOMNAME H3M+H   59 2HE 
ATOMNAME H3M+H   60 3HE 
ATOMNAME H3M+H   61  O  
ATOMNAME H3M+H   62  H  
#hemea3 tpl with one met ligand
#11/27/06 Gail Schneider






















#This is and old heme a parameter with no ligand
#1.Basic Conformer Information: name, pka, em, rxn.

#23456789A123456789B123456789C
PROTON   H3M0W      0
PKA      H3M0W      0.0
ELECTRON H3M0W      0 
EM       H3M0W      0.0
RXN      H3M0W      -5.7

PROTON   H3M+W      0  
PKA      H3M+W      0.0
ELECTRON H3M+W      -1
EM       H3M+W      -40. 
RXN      H3M+W      -14.3

PROTON   H3M0H      -1
PKA      H3M0H      10.9 
ELECTRON H3M0H      0
EM       H3M0H      0.0
RXN      H3M0H      -21.6

PROTON   H3M+H      -1
PKA      H3M+H      10.9 # The pKa reference to Ha3+W state is 9.6 (ref 1,2), 10.9 here combined with the difference in solution Em results in the value 9.6
ELECTRON H3M+H      -1
EM       H3M+H      -120.
RXN      H3M+H      -7.3 

# References for pKa and Em
#1.	Munro, O. Q., and Marques, H. M. (1996) Inorg. Chem. 35, 3752-3767.
#2.	Vashi, P. R., and Marques, H. M. (2004) J. Inorg. Biochem. 98, 1471-1482.
#3.	Marques, H. M., Cukrowski, I., and Vashi, P. R. (2000) J.Chem.Soc.,Dalton Trans. 2000, 1335-1342.
#4.	Santucci, R., Reinhard, H., and Brunori, M. (1988) J. Am. Chem. Soc. 110, 8536-8357.

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G


#3.Atom Parameters: Partial Charges and Radii
# Radii(vdw) were collected from http://www.webelements.com/
RADIUS   H3M   FE   1.95
RADIUS   H3M    CHA 1.70
RADIUS   H3M    CHB 1.70
RADIUS   H3M    CHC 1.70
RADIUS   H3M    CHD 1.70
RADIUS   H3M    N A 1.55
RADIUS   H3M    C1A 1.70
RADIUS   H3M    C2A 1.70
RADIUS   H3M    C3A 1.70
RADIUS   H3M    C4A 1.70
RADIUS   H3M    CMA 1.70
RADIUS   H3M    OMA 1.52
RADIUS   H3M    N B 1.55
RADIUS   H3M    C1B 1.70
RADIUS   H3M    C2B 1.70
RADIUS   H3M    C3B 1.70
RADIUS   H3M    C4B 1.70
RADIUS   H3M    CMB 1.70
RADIUS   H3M    N C 1.55
RADIUS   H3M    C1C 1.70
RADIUS   H3M    C2C 1.70
RADIUS   H3M    C3C 1.70
RADIUS   H3M    C4C 1.70
RADIUS   H3M    CMC 1.70
RADIUS   H3M    CAC 1.70
RADIUS   H3M    CBC 1.70
RADIUS   H3M    N D 1.55
RADIUS   H3M    C1D 1.70
RADIUS   H3M    C2D 1.70
RADIUS   H3M    C3D 1.70
RADIUS   H3M    C4D 1.70
RADIUS   H3M    CMD 1.70
RADIUS   H3M    HHA 1.20
RADIUS   H3M    HHB 1.20
RADIUS   H3M    HHC 1.20
RADIUS   H3M    HHD 1.20
RADIUS   H3M    HMA 1.20
RADIUS   H3M   1HMB 1.20
RADIUS   H3M   2HMB 1.20
RADIUS   H3M   3HMB 1.20
RADIUS   H3M   1HMC 1.20
RADIUS   H3M   2HMC 1.20
RADIUS   H3M   3HMC 1.20
RADIUS   H3M    HAC 1.20
RADIUS   H3M   1HBC 1.20
RADIUS   H3M   2HBC 1.20
RADIUS   H3M   3HBC 1.20
RADIUS   H3M   1HMD 1.20
RADIUS   H3M   2HMD 1.20
RADIUS   H3M   3HMD 1.20
RADIUS   H3M    CB  2.00
RADIUS   H3M   1HB  0.00
RADIUS   H3M   2HB  0.00
RADIUS   H3M    CG  2.00
RADIUS   H3M   1HG  0.00
RADIUS   H3M   2HG  0.00
RADIUS   H3M    SD  1.85
RADIUS   H3M    CE  2.00
RADIUS   H3M   1HE  0.00
RADIUS   H3M   2HE  0.00
RADIUS   H3M   3HE  0.00
RADIUS   H3M    O   1.60
RADIUS   H3M    H   1.00
RADIUS   H3M   1H   1.00
RADIUS   H3M   2H   1.00

#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn 
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  H3M0W FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     SD  0     O   
CONNECT  H3M0W  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  H3M0W  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  H3M0W  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  H3M0W  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  H3M0W  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  H3M0W  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  H3M0W  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  H3M0W  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  H3M0W  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  H3M0W  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  H3M0W  OMA sp2       0     CMA
CONNECT  H3M0W  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  H3M0W  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  H3M0W  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  H3M0W  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  H3M0W  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  H3M0W  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  H3M0W  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  H3M0W  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  H3M0W  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  H3M0W  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  H3M0W  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  H3M0W  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  H3M0W  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  H3M0W  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  H3M0W  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  H3M0W  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  H3M0W  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  H3M0W  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  H3M0W  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  H3M0W  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  H3M0W  HHA s         0     CHA
CONNECT  H3M0W  HHB s         0     CHB
CONNECT  H3M0W  HHC s         0     CHC
CONNECT  H3M0W  HHD s         0     CHD
CONNECT  H3M0W  HMA s         0     CMA
CONNECT  H3M0W 1HMB s         0     CMB
CONNECT  H3M0W 2HMB s         0     CMB
CONNECT  H3M0W 3HMB s         0     CMB
CONNECT  H3M0W 1HMC s         0     CMC
CONNECT  H3M0W 2HMC s         0     CMC
CONNECT  H3M0W 3HMC s         0     CMC
CONNECT  H3M0W  HAC s         0     CAC
CONNECT  H3M0W 1HBC s         0     CBC
CONNECT  H3M0W 2HBC s         0     CBC
CONNECT  H3M0W 3HBC s         0     CBC
CONNECT  H3M0W 1HMD s         0     CMD
CONNECT  H3M0W 2HMD s         0     CMD
CONNECT  H3M0W 3HMD s         0     CMD
CONNECT  H3M0W  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  H3M0W 1HB  s         0     CB
CONNECT  H3M0W 2HB  s         0     CB
CONNECT  H3M0W  CG  sp3       0     CB  0     SD  0    1HG  0    2HG
CONNECT  H3M0W 1HG  s         0     CG
CONNECT  H3M0W 2HG  s         0     CG
CONNECT  H3M0W  SD  sp3       0     CG  0     CE
CONNECT  H3M0W  CE  sp3       0     SD  0    1HE  0    2HE  0    3HE
CONNECT  H3M0W 1HE  s         0     CE
CONNECT  H3M0W 2HE  s         0     CE
CONNECT  H3M0W 3HE  s         0     CE
CONNECT  H3M0W  O   sp3       0    
FE   0    1H   0    2H
CONNECT  H3M0W 1H   s         0     O   
CONNECT  H3M0W 2H   s         0     O

CONNECT  H3M+W FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     SD  0     O
CONNECT  H3M+W  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  H3M+W  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  H3M+W  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  H3M+W  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  H3M+W  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  H3M+W  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  H3M+W  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  H3M+W  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  H3M+W  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  H3M+W  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  H3M+W  OMA sp2       0     CMA
CONNECT  H3M+W  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  H3M+W  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  H3M+W  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  H3M+W  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  H3M+W  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  H3M+W  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  H3M+W  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  H3M+W  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  H3M+W  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  H3M+W  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  H3M+W  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  H3M+W  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  H3M+W  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  H3M+W  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  H3M+W  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  H3M+W  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  H3M+W  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  H3M+W  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  H3M+W  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  H3M+W  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  H3M+W  HHA s         0     CHA
CONNECT  H3M+W  HHB s         0     CHB
CONNECT  H3M+W  HHC s         0     CHC
CONNECT  H3M+W  HHD s         0     CHD
CONNECT  H3M+W  HMA s         0     CMA
CONNECT  H3M+W 1HMB s         0     CMB
CONNECT  H3M+W 2HMB s         0     CMB
CONNECT  H3M+W 3HMB s         0     CMB
CONNECT  H3M+W 1HMC s         0     CMC
CONNECT  H3M+W 2HMC s         0     CMC
CONNECT  H3M+W 3HMC s         0     CMC
CONNECT  H3M+W  HAC s         0     CAC
CONNECT  H3M+W 1HBC s         0     CBC
CONNECT  H3M+W 2HBC s         0     CBC
CONNECT  H3M+W 3HBC s         0     CBC
CONNECT  H3M+W 1HMD s         0     CMD
CONNECT  H3M+W 2HMD s         0     CMD
CONNECT  H3M+W 3HMD s         0     CMD
CONNECT  H3M+W  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  H3M+W 1HB  s         0     CB
CONNECT  H3M+W 2HB  s         0     CB
CONNECT  H3M+W  CG  sp3       0     CB  0     SD  0    1HG  0    2HG
CONNECT  H3M+W 1HG  s         0     CG
CONNECT  H3M+W 2HG  s         0     CG
CONNECT  H3M+W  SD  sp3       0     CG  0     CE
CONNECT  H3M+W  CE  sp3       0     SD  0    1HE  0    2HE  0    3HE
CONNECT  H3M+W 1HE  s         0     CE
CONNECT  H3M+W 2HE  s         0     CE
CONNECT  H3M+W 3HE  s         0     CE
CONNECT  H3M+W  O   sp3       0    FE   0    1H   0    2H
CONNECT  H3M+W 1H   s         0     O
CONNECT  H3M+W 2H   s         0     O

#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn 
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  H3M0H FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     SD  0     O   
CONNECT  H3M0H  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  H3M0H  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  H3M0H  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  H3M0H  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  H3M0H  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  H3M0H  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  H3M0H  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  H3M0H  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  H3M0H  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  H3M0H  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  H3M0H  OMA sp2       0     CMA
CONNECT  H3M0H  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  H3M0H  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  H3M0H  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  H3M0H  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  H3M0H  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  H3M0H  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  H3M0H  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  H3M0H  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  H3M0H  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  H3M0H  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  H3M0H  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  H3M0H  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  H3M0H  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  H3M0H  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  H3M0H  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  H3M0H  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  H3M0H  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  H3M0H  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  H3M0H  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  H3M0H  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  H3M0H  HHA s         0     CHA
CONNECT  H3M0H  HHB s         0     CHB
CONNECT  H3M0H  HHC s         0     CHC
CONNECT  H3M0H  HHD s         0     CHD
CONNECT  H3M0H  HMA s         0     CMA
CONNECT  H3M0H 1HMB s         0     CMB
CONNECT  H3M0H 2HMB s         0     CMB
CONNECT  H3M0H 3HMB s         0     CMB
CONNECT  H3M0H 1HMC s         0     CMC
CONNECT  H3M0H 2HMC s         0     CMC
CONNECT  H3M0H 3HMC s         0     CMC
CONNECT  H3M0H  HAC s         0     CAC
CONNECT  H3M0H 1HBC s         0     CBC
CONNECT  H3M0H 2HBC s         0     CBC
CONNECT  H3M0H 3HBC s         0     CBC
CONNECT  H3M0H 1HMD s         0     CMD
CONNECT  H3M0H 2HMD s         0     CMD
CONNECT  H3M0H 3HMD s         0     CMD

CONNECT  H3M0H  O   sp3       0    FE   0     H 
CONNECT  H3M0H  H   s         0     O   

CONNECT  H3M+H FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     SD  0     O 
CONNECT  H3M+H  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  H3M+H  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  H3M+H  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  H3M+H  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  H3M+H  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  H3M+H  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  H3M+H  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  H3M+H  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  H3M+H  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  H3M+H  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  H3M+H  OMA sp2       0     CMA
CONNECT  H3M+H  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  H3M+H  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  H3M+H  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  H3M+H  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  H3M+H  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  H3M+H  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  H3M+H  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  H3M+H  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  H3M+H  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  H3M+H  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  H3M+H  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  H3M+H  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  H3M+H  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  H3M+H  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  H3M+H  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  H3M+H  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  H3M+H  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  H3M+H  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  H3M+H  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  H3M+H  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  H3M+H  HHA s         0     CHA
CONNECT  H3M+H  HHB s         0     CHB
CONNECT  H3M+H  HHC s         0     CHC
CONNECT  H3M+H  HHD s         0     CHD
CONNECT  H3M+H  HMA s         0     CMA
CONNECT  H3M+H 1HMB s         0     CMB
CONNECT  H3M+H 2HMB s         0     CMB
CONNECT  H3M+H 3HMB s         0     CMB
CONNECT  H3M+H 1HMC s         0     CMC
CONNECT  H3M+H 2HMC s         0     CMC
CONNECT  H3M+H 3HMC s         0     CMC
CONNECT  H3M+H  HAC s         0     CAC
CONNECT  H3M+H 1HBC s         0     CBC
CONNECT  H3M+H 2HBC s         0     CBC
CONNECT  H3M+H 3HBC s         0     CBC
CONNECT  H3M+H 1HMD s         0     CMD
CONNECT  H3M+H 2HMD s         0     CMD
CONNECT  H3M+H 3HMD s         0     CMD
CONNECT  H3M+H  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  H3M+H 1HB  s         0     CB
CONNECT  H3M+H 2HB  s         0     CB
CONNECT  H3M+H  CG  sp3       0     CB  0     SD  0    1HG  0    2HG
CONNECT  H3M+H 1HG  s         0     CG
CONNECT  H3M+H 2HG  s         0     CG
CONNECT  H3M+H  SD  sp3       0     CG  0     CE
CONNECT  H3M+H  CE  sp3       0     SD  0    1HE  0    2HE  0    3HE
CONNECT  H3M+H 1HE  s         0     CE
CONNECT  H3M+H 2HE  s         0     CE
CONNECT  H3M+H 3HE  s         0     CE
CONNECT  H3M+H  O   sp3       0    FE   0     H
CONNECT  H3M+H  H   s         0     O 

CHARGE   H3M0W FE     2.00
CHARGE   H3M0W  N A  -0.50
CHARGE   H3M0W  N B  -0.50
CHARGE   H3M0W  N C  -0.50
CHARGE   H3M0W  N D  -0.50
CHARGE   H3M0W  CMA   0.30
CHARGE   H3M0W  OMA  -0.30
CHARGE   H3M0W  O    -0.80
CHARGE   H3M0W 1H     0.40
CHARGE   H3M0W 2H     0.40
CHARGE   H3M0W  CG    0.060
CHARGE   H3M0W  SD   -0.120
CHARGE   H3M0W  CE    0.060

CHARGE   H3M+W FE     3.00
CHARGE   H3M+W  N A  -0.50
CHARGE   H3M+W  N B  -0.50
CHARGE   H3M+W  N C  -0.50
CHARGE   H3M+W  N D  -0.50
CHARGE   H3M+W  CMA   0.30
CHARGE   H3M+W  OMA  -0.30
CHARGE   H3M+W  O    -0.80
CHARGE   H3M+W 1H     0.40
CHARGE   H3M+W 2H     0.40
CHARGE   H3M+W  CG    0.060
CHARGE   H3M+W  SD   -0.120
CHARGE   H3M+W  CE    0.060

CHARGE   H3M0H FE     2.00
CHARGE   H3M0H  N A  -0.50
CHARGE   H3M0H  N B  -0.50
CHARGE   H3M0H  N C  -0.50
CHARGE   H3M0H  N D  -0.50
CHARGE   H3M0H  CMA   0.30
CHARGE   H3M0H  OMA  -0.30
CHARGE   H3M0H  O    -1.20
CHARGE   H3M0H  H     0.20
CHARGE   H3M0H  CG    0.060
CHARGE   H3M0H  SD   -0.120
CHARGE   H3M0H  CE    0.060

CHARGE   H3M+H FE     3.00
CHARGE   H3M+H  N A  -0.50
CHARGE   H3M+H  N B  -0.50
CHARGE   H3M+H  N C  -0.50
CHARGE   H3M+H  N D  -0.50
CHARGE   H3M+H  CMA   0.30
CHARGE   H3M+H  OMA  -0.30
CHARGE   H3M+H  O    -1.20
CHARGE   H3M+H  H     0.20
CHARGE   H3M+H  CG    0.060
CHARGE   H3M+H  SD   -0.120
CHARGE   H3M+H  CE    0.060

TORSION  H3M    H    O   FE    N A  f      0.000        12      0.00
TORSION  H3M   1H    O   FE    N A  f      0.000        12      0.00
